Ethoprophos_CONF654_octanol

Title:	Ethoprophos_CONF654_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383907
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF654_octanol
S	1.617388	-0.366710	1.189443
S	-0.940932	0.509150	-0.926114
P	0.447786	-0.955336	-0.424912
O	-0.361580	-2.096613	0.349456
O	1.195466	-1.318047	-1.655754
C	2.990932	0.456647	0.295244
C	-1.878342	0.701782	0.638656
C	2.662404	1.810602	-0.305440
C	-2.588475	2.047330	0.664943
C	2.244626	2.855195	0.713147
C	-1.655153	3.238816	0.798323
C	-1.393990	-2.864905	-0.307311
C	-0.837626	-4.146151	-0.876209
H	3.364993	-0.236799	-0.456554
H	3.767323	0.550957	1.057101
H	-1.187260	0.624021	1.480254
H	-2.596088	-0.114755	0.706181
H	3.565284	2.146038	-0.824141
H	1.896577	1.704154	-1.076816
H	-3.220992	2.154543	-0.220114
H	-3.270240	2.022049	1.519117
H	2.058328	3.815540	0.231317
H	3.022550	3.008326	1.463991
H	1.332372	2.569421	1.237315
H	-1.045021	3.159938	1.699844
H	-2.222669	4.167594	0.866289
H	-0.980011	3.330214	-0.053459
H	-1.877189	-2.267302	-1.084969
H	-2.138963	-3.068071	0.461053
H	-1.654547	-4.733924	-1.297222
H	-0.117484	-3.957485	-1.672241
H	-0.357345	-4.749503	-0.105461

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.078603
S1	C6	1.834157
S2	C7	1.834216
S2	P3	2.079534
P3	O4	1.599135
P3	O5	1.485112
O4	C12	1.444813
C6	H15	1.091835
C6	H14	1.089031
C6	C8	1.517217
C7	C9	1.521670
C7	H16	1.091755
C7	H17	1.089244
C8	H18	1.093965
C8	H19	1.092174
C8	C10	1.517640
C9	C11	1.519381
C9	H20	1.093114
C9	H21	1.093186
C10	H22	1.090472
C10	H23	1.091962
C10	H24	1.090241
C11	H26	1.090561
C11	H25	1.091432
C11	H27	1.090735
C12	H29	1.089332
C12	H28	1.093326
C12	C13	1.508236
C13	H30	1.090912
C13	H31	1.089893
C13	H32	1.090301

Solvation input


CPCM Dielectric	-0.02121827Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69067494	Eh
Nuclear Repulsion	1302.75687989	Eh
Electronic Energy	-2907.44755483	Eh
One Electron Energy	-4799.47501093	Eh
Two Electron Energy	1892.02745610	Eh
Potential Energy	-3204.99907510	Eh
Kinetic Energy	1600.30840017	Eh
Virial Ratio	2.00273839
Dispersion correction	-0.014899047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87743	3.61931	-1.25812
y	11.70783	-11.06229	0.64554
z	4.19329	-2.94007	1.25322
μ [Debye]			4.80269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69067494	Eh
Final Single Point Energy	-1604.70557398
CPCM Dielectric	-0.02121827	Eh
Nuclear Repulsion	1302.75687989	Eh
Dispersion correction	-0.014899047	Eh

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